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Pr6Zn2Ag

Alexandria ALEX

Alex-ID: agm005802475 · Space group: Immm (#71)

Basic Information

Formula
Pr6Zn2Ag
Alex-ID
agm005802475
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
537.40
ų
Cell a
8.8745
Å
Cell b
8.8745
Å
Cell c
8.8745
Å
α angle
108.67
°
β angle
111.71
°
γ angle
108.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Zn2Ag
Pr
12.00 · 66.7%
Zn
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.1342
eV/atom
Corrected total energy
-70.6376
eV
Raw total energy
-70.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
24.6014
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pr3Zn2Ag Pr

Computed at

2023-07-10 16:07:08.421483

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802475).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005802475
data_agm005802475
_cell_length_a     8.87451
_cell_length_b     8.87451
_cell_length_c     8.87451
_cell_angle_alpha  108.67056
_cell_angle_beta   111.70693
_cell_angle_gamma  108.06012
_cell_volume       537.40427
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.55724 0.73614 0.82110 1.00000
  Pr2 Pr 0.44276 0.26386 0.17890 1.00000
  Pr3 Pr 0.08496 0.26386 0.82110 1.00000
  Pr4 Pr 0.91504 0.73614 0.17890 1.00000
  Pr5 Pr 0.80261 0.74620 0.54881 1.00000
  Pr6 Pr 0.19739 0.25380 0.45119 1.00000
  Pr7 Pr 0.19739 0.74620 0.94360 1.00000
  Pr8 Pr 0.80261 0.25380 0.05640 1.00000
  Pr9 Pr 0.71600 0.39445 0.67845 1.00000
  Pr10 Pr 0.28400 0.60555 0.32155 1.00000
  Pr11 Pr 0.28400 0.96244 0.67845 1.00000
  Pr12 Pr 0.71600 0.03756 0.32155 1.00000
  Zn1 Zn 0.50000 0.37711 0.87711 1.00000
  Zn2 Zn 0.50000 0.62289 0.12289 1.00000
  Zn3 Zn 0.63555 1.00000 0.63555 1.00000
  Zn4 Zn 0.36445 0.00000 0.36445 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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